(4aS,7aR)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 499913
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3cnccc3)CCN2Cc2n(cnn2)C)C1
• Canonical SMILES: Cn1cnnc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C16H22N6O2S/c1-20-12-18-19-16(20)9-22-6-5-21(8-13-3-2-4-17-7-13)14-10-25(23,24)11-15(14)22/h2-4,7,12,14-15H,5-6,8-11H2,1H3/t14-,15+/m1/s1
• InChIKey: GIFQXKHREKTMRT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-4-(pyridin-3-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.950621
• LogD (pH = 7.4): -1.7371511
• Log P: -1.7336254
• 摩尔折射率: 95.4434 cm^3
• 极化性: 37.25349 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.28
• LOG S: 0.25
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4